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{
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{
"id": "jvasp-61501",
"created_at": "2022-09-04T14:35:58.656416Z",
"updated_at": "2022-09-04T14:35:58.656434Z",
"structure_string": "Na4 Ca4 As4 O16\n1.0\n5.279285 0.000000 0.000000\n-0.000000 6.673113 0.000000\n0.000000 0.000000 11.531267\nNa Ca As O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.492981 0.750000 0.720299 Ca\n0.992980 0.250000 0.779702 Ca\n0.507018 0.250000 0.279702 Ca\n0.007019 0.750000 0.220299 Ca\n0.931512 0.750000 0.902997 As\n0.431513 0.250000 0.597003 As\n0.068487 0.250000 0.097003 As\n0.568486 0.750000 0.402997 As\n0.792050 0.951622 0.832061 O\n0.292050 0.048377 0.667940 O\n0.792050 0.548377 0.832061 O\n0.292050 0.451623 0.667940 O\n0.207949 0.048377 0.167940 O\n0.707949 0.951622 0.332060 O\n0.255077 0.750000 0.897626 O\n0.188965 0.250000 0.958417 O\n0.744922 0.250000 0.102374 O\n0.244922 0.750000 0.397626 O\n0.811035 0.750000 0.041583 O\n0.311035 0.250000 0.458417 O\n0.707949 0.548377 0.332060 O\n0.688964 0.750000 0.541583 O\n0.755077 0.250000 0.602375 O\n0.207949 0.451623 0.167940 O\n",
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],
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"density_atomic": 0.06892510181472807,
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"formula_full": "Na4 Ca4 As4 O16",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-42911",
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"updated_at": "2022-09-04T14:35:54.899555Z",
"structure_string": "Li2 Mn2 Sb2 O8\n1.0\n6.120307 -0.000000 -0.000000\n3.060154 5.478019 0.041145\n3.060154 1.864797 5.151011\nLi Mn Sb O\n2 2 2 8\ndirect\n0.147681 0.102319 0.102319 Li\n0.852318 0.897682 0.897680 Li\n-0.000001 0.500001 0.499999 Mn\n0.500000 0.500001 0.499999 Mn\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.275973 0.248777 0.248777 O\n0.277262 0.242510 0.702965 O\n0.277262 0.702966 0.242509 O\n0.726471 0.248777 0.248777 O\n0.273528 0.751223 0.751221 O\n0.722737 0.757491 0.297034 O\n0.722737 0.297035 0.757490 O\n0.724026 0.751223 0.751221 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08128704491746554,
"volume": 172.22916658140105,
"volume_molar": 7.408487743790607,
"formula_full": "Li2 Mn2 Sb2 O8",
"formula_reduced": "LiMnSbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-42735",
"created_at": "2022-09-04T14:35:45.672532Z",
"updated_at": "2022-09-04T14:35:45.672549Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n0.000000 4.782624 -0.003677\n9.935683 0.000000 0.000000\n0.000000 -0.004677 -5.954962\nLi Mn Si O\n4 4 4 16\ndirect\n0.750038 0.294676 0.727431 Li\n0.250019 0.799467 0.772580 Li\n0.749979 0.299467 0.227421 Li\n0.249961 0.794676 0.272569 Li\n0.731731 0.023251 0.004698 Mn\n0.231739 0.070879 0.495304 Mn\n0.768260 0.570879 0.504696 Mn\n0.268268 0.523250 0.995302 Mn\n0.813033 0.703818 0.021572 Si\n0.313036 0.390310 0.478426 Si\n0.686963 0.890310 0.521574 Si\n0.186966 0.203818 0.978428 Si\n0.020689 0.124479 0.186063 O\n0.966430 0.635642 0.245485 O\n0.466437 0.458486 0.254525 O\n0.563770 0.735124 0.515598 O\n0.972852 0.399953 0.487021 O\n0.520688 0.969650 0.313934 O\n0.479310 0.469651 0.686066 O\n0.527151 0.194177 0.987014 O\n0.436229 0.235124 0.484402 O\n0.533561 0.958486 0.745476 O\n0.033568 0.135642 0.754515 O\n0.979309 0.624479 0.813937 O\n0.472847 0.694177 0.012986 O\n0.063786 0.359005 0.984406 O\n0.027146 0.899953 0.512979 O\n0.936213 0.859005 0.015594 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 3.6139306922648795,
"density_atomic": 0.09894977452579054,
"volume": 282.9718423734458,
"volume_molar": 6.086058092462225,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-42821",
"created_at": "2022-09-04T14:35:53.384917Z",
"updated_at": "2022-09-04T14:35:53.384928Z",
"structure_string": "Li2 Fe2 Co2 O8\n1.0\n5.635045 0.027915 0.076544\n0.046326 5.634924 0.076544\n2.857221 2.847902 4.088592\nLi Fe Co O\n2 2 2 8\ndirect\n0.000001 0.500000 -0.000001 Li\n0.500000 -0.000000 0.499999 Li\n0.000001 0.500000 0.499999 Fe\n0.500000 -0.000000 -0.000001 Fe\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.235155 0.210444 0.027248 O\n0.239689 0.760279 0.020547 O\n0.210445 0.235155 0.527247 O\n0.239722 0.760312 0.479451 O\n0.760279 0.239688 0.520546 O\n0.789557 0.764845 0.472750 O\n0.760312 0.239721 0.979451 O\n0.764846 0.789555 0.972750 O\n",
"nsites": 14,
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"density_atomic": 0.10991131054873504,
"volume": 127.37542596939879,
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"formula_full": "Li2 Fe2 Co2 O8",
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},
{
"id": "jvasp-48189",
"created_at": "2022-09-04T14:35:57.120589Z",
"updated_at": "2022-09-04T14:35:57.120610Z",
"structure_string": "Li2 Ti2 V2 O8\n1.0\n2.944516 -2.916476 4.162650\n-2.929076 2.931981 4.162650\n-2.929130 -2.941720 4.202485\nLi Ti V O\n2 2 2 8\ndirect\n0.500000 0.499999 0.500000 Li\n0.500000 0.499999 0.000000 Li\n-0.000000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n-0.000001 0.500000 0.500000 V\n0.500000 -0.000000 0.000000 V\n0.240634 0.759354 0.473055 O\n0.757491 0.775471 0.983528 O\n0.240645 0.759365 0.026946 O\n0.224527 0.242508 0.516473 O\n0.775472 0.757491 0.483528 O\n0.759354 0.240633 0.973055 O\n0.242508 0.224527 0.016473 O\n0.759366 0.240645 0.526946 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.925374072462174,
"density_atomic": 0.09748271779449305,
"volume": 143.61519987074962,
"volume_molar": 6.177649634979915,
"formula_full": "Li2 Ti2 V2 O8",
"formula_reduced": "LiTiVO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6300209333333333,
"spacegroup": 74
},
{
"id": "jvasp-91482",
"created_at": "2022-09-04T14:35:57.242227Z",
"updated_at": "2022-09-04T14:35:57.242252Z",
"structure_string": "Al4 B4 Pb4 O16\n1.0\n5.798416 -0.000000 0.000000\n0.000000 6.857548 0.000000\n0.000000 0.000000 8.231830\nAl B Pb O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750001 0.728015 0.242709 B\n0.750001 0.228015 0.257291 B\n0.250000 0.771986 0.742709 B\n0.250000 0.271985 0.757291 B\n0.750001 0.451567 0.859880 Pb\n0.750001 0.951567 0.640120 Pb\n0.250000 0.548434 0.140120 Pb\n0.250000 0.048433 0.359880 Pb\n0.750001 0.829555 0.097019 O\n0.543926 0.674604 0.316023 O\n0.750001 0.603764 0.607207 O\n0.250000 0.670446 0.597019 O\n0.043925 0.825397 0.816023 O\n0.543926 0.174603 0.183977 O\n0.250000 0.170446 0.902981 O\n0.956075 0.674604 0.316023 O\n0.250000 0.896236 0.107207 O\n0.043925 0.325397 0.683977 O\n0.750001 0.103764 0.892793 O\n0.456075 0.325397 0.683977 O\n0.250000 0.396236 0.392793 O\n0.956075 0.174603 0.183977 O\n0.750001 0.329554 0.402981 O\n0.456075 0.825397 0.816023 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.27016672195229,
"density_atomic": 0.08554279026728596,
"volume": 327.3215651782171,
"volume_molar": 7.03991621173835,
"formula_full": "Al4 B4 Pb4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-44426",
"created_at": "2022-09-04T14:38:20.408040Z",
"updated_at": "2022-09-04T14:38:20.408060Z",
"structure_string": "Li4 Al4 Fe4 O16\n1.0\n5.678600 0.000000 -0.000000\n-0.000000 5.678600 -0.000000\n-0.000000 -0.000000 7.939215\nLi Al Fe O\n4 4 4 16\ndirect\n0.000000 0.234182 0.000000 Li\n0.000000 0.765818 0.500000 Li\n0.234182 0.000000 0.250000 Li\n0.765818 0.000000 0.750000 Li\n0.253887 0.253887 0.625000 Al\n0.253887 0.746113 0.875001 Al\n0.746113 0.253887 0.375000 Al\n0.746113 0.746113 0.125000 Al\n0.760945 0.500000 0.750000 Fe\n0.500000 0.760945 0.500000 Fe\n0.500000 0.239055 0.000000 Fe\n0.239055 0.500000 0.250000 Fe\n0.731941 0.986194 0.490224 O\n0.731941 0.013806 0.009776 O\n0.733878 0.489403 0.988308 O\n0.733878 0.510597 0.511693 O\n0.510597 0.733878 0.738308 O\n0.510597 0.266122 0.761693 O\n0.489403 0.733878 0.261693 O\n0.013806 0.731941 0.240224 O\n0.266122 0.510597 0.488308 O\n0.266122 0.489403 0.011693 O\n0.268059 0.986194 0.509776 O\n0.268059 0.013806 0.990225 O\n0.986194 0.268059 0.740224 O\n0.013806 0.268059 0.259776 O\n0.489403 0.266122 0.238307 O\n0.986194 0.731941 0.759777 O\n",
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],
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"density_atomic": 0.10936992442313541,
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"formula_full": "Li4 Al4 Fe4 O16",
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"spacegroup": 95
},
{
"id": "jvasp-55273",
"created_at": "2022-09-04T14:38:19.570129Z",
"updated_at": "2022-09-04T14:38:19.570149Z",
"structure_string": "Na4 Tm4 Ge4 O16\n1.0\n5.280856 0.000000 0.000000\n-0.000000 6.376611 0.000000\n0.000000 0.000000 11.349010\nNa Tm Ge O\n4 4 4 16\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.995841 0.750000 0.776307 Tm\n0.495841 0.250000 0.723693 Tm\n0.004159 0.250000 0.223693 Tm\n0.504160 0.750000 0.276307 Tm\n0.553347 0.750000 0.597129 Ge\n0.053346 0.250000 0.902871 Ge\n0.446654 0.250000 0.402871 Ge\n0.946655 0.750000 0.097129 Ge\n0.723317 0.250000 0.889478 O\n0.223316 0.750000 0.610522 O\n0.711537 0.538817 0.675295 O\n0.211537 0.461182 0.824705 O\n0.288463 0.038817 0.324705 O\n0.788464 0.961182 0.175295 O\n0.288463 0.461182 0.324705 O\n0.325456 0.250000 0.548189 O\n0.711537 0.961182 0.675295 O\n0.211537 0.038817 0.824705 O\n0.674545 0.750000 0.451811 O\n0.174544 0.250000 0.048189 O\n0.776684 0.250000 0.389478 O\n0.825456 0.750000 0.951811 O\n0.788464 0.538817 0.175295 O\n0.276684 0.750000 0.110522 O\n",
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],
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"spacegroup": 62
},
{
"id": "jvasp-13168",
"created_at": "2022-09-04T14:38:16.918641Z",
"updated_at": "2022-09-04T14:38:16.918660Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.948572 -0.002611 0.000000\n1.887320 4.574537 0.000000\n0.000000 -0.000000 6.068349\nLi Co P O\n2 2 2 8\ndirect\n0.331435 0.331437 0.750000 Li\n0.668563 0.668564 0.250000 Li\n0.000000 0.000000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.351127 0.351129 0.250000 P\n0.648871 0.648872 0.750000 P\n0.243503 0.694850 0.250000 O\n0.756495 0.305151 0.750000 O\n0.245680 0.245681 0.458403 O\n0.754321 0.754320 0.958404 O\n0.245680 0.245681 0.041597 O\n0.694850 0.243505 0.250000 O\n0.754321 0.754320 0.541596 O\n0.305150 0.756496 0.750000 O\n",
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],
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"density_atomic": 0.10189102223405598,
"volume": 137.40170324172732,
"volume_molar": 5.910374268467359,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-44771",
"created_at": "2022-09-04T14:38:11.401077Z",
"updated_at": "2022-09-04T14:38:11.401101Z",
"structure_string": "Li2 Co2 Sb2 O8\n1.0\n5.886000 0.000000 0.000000\n2.942999 5.394626 0.001302\n2.942999 1.799437 5.085668\nLi Co Sb O\n2 2 2 8\ndirect\n0.143227 0.106773 0.106773 Li\n0.856773 0.893228 0.893227 Li\n-0.000000 0.500001 0.500000 Co\n0.500000 0.500001 0.500000 Co\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.263817 0.253537 0.253537 O\n0.274735 0.243656 0.706876 O\n0.274735 0.706877 0.243655 O\n0.729110 0.253537 0.253537 O\n0.270890 0.746464 0.746463 O\n0.725265 0.756345 0.293123 O\n0.725265 0.293124 0.756344 O\n0.736182 0.746464 0.746463 O\n",
"nsites": 14,
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],
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"density": 5.175497380364196,
"density_atomic": 0.08670327856157728,
"volume": 161.4702492484999,
"volume_molar": 6.945689782333933,
"formula_full": "Li2 Co2 Sb2 O8",
"formula_reduced": "LiCoSbO4",
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"energy_above_hull": 2.267213,
"spacegroup": 74
},
{
"id": "jvasp-108922",
"created_at": "2022-09-04T14:38:10.405006Z",
"updated_at": "2022-09-04T14:38:10.405037Z",
"structure_string": "Sr1 Sm1 Ni1 O4\n1.0\n3.624164 -0.016708 -5.561214\n-0.333815 3.608797 -5.561214\n0.015305 0.016708 6.637879\nSr Sm Ni O\n1 1 1 4\ndirect\n0.641490 0.641490 0.000001 Sr\n0.363047 0.363047 0.000001 Sm\n0.003717 0.003717 0.000000 Ni\n0.839771 0.839771 0.000001 O\n0.171562 0.171562 0.000000 O\n0.990205 0.490206 0.500000 O\n0.490206 0.990207 0.500002 O\n",
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],
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"volume": 87.45529415524862,
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"formula_full": "Sr1 Sm1 Ni1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-43012",
"created_at": "2022-09-04T14:38:15.986912Z",
"updated_at": "2022-09-04T14:38:15.986927Z",
"structure_string": "Li2 Cr2 Fe2 O8\n1.0\n5.671868 -0.000000 -0.000000\n2.835934 5.020256 -0.000451\n2.835934 1.672994 4.733292\nLi Cr Fe O\n2 2 2 8\ndirect\n0.123565 0.126435 0.126435 Li\n0.876434 0.873565 0.873565 Li\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n-0.000001 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.255730 0.265172 0.265172 O\n0.261096 0.266240 0.711567 O\n0.261096 0.711568 0.266240 O\n0.713925 0.265172 0.265172 O\n0.286074 0.734828 0.734828 O\n0.738903 0.733760 0.288432 O\n0.738903 0.288432 0.733760 O\n0.744269 0.734828 0.734828 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.40522638057605,
"density_atomic": 0.10387211381864656,
"volume": 134.78112156688195,
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"formula_full": "Li2 Cr2 Fe2 O8",
"formula_reduced": "LiCrFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
}
]
}